N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide

C30H35ClN2O7S2 — CID 139692367

About N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide

N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide (PubChem CID 139692367) has the molecular formula C30H35ClN2O7S2 and a molecular weight of 635.20 g/mol. Its IUPAC name is N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide
• PubChem CID: 139692367
• Molecular Formula: C30H35ClN2O7S2
• Molecular Weight: 635.20 g/mol
• Exact Mass: 634.16
• IUPAC Name: N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide
• SMILES: O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)C(CCCl)NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2
• InChI: InChI=1S/C30H35ClN2O7S2/c31-18-17-26(33-41(36,37)23-11-4-3-5-12-23)42(38,39)32-22-10-8-9-21(19-22)27(20-15-16-20)28-29(34)24-13-6-1-2-7-14-25(24)40-30(28)35/h3-5,8-12,19-20,26-27,32-34H,1-2,6-7,13-18H2
• InChIKey: SVNJRHIEAIWTBN-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 142.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.20
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide?

The IUPAC name of N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide (CID 139692367) is N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide.

What is the SMILES notation for N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide?

The canonical SMILES for N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)C(CCCl)NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2.

What is the InChIKey of N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide?

The InChIKey is SVNJRHIEAIWTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O7S2/c31-18-17-26(33-41(36,37)23-11-4-3-5-12-23)42(38,39)32-22-10-8-9-21(19-22)27(20-15-16-20)28-29(34)24-13-6-1-2-7-14-25(24)40-30(28)35/h3-5,8-12,19-20,26-27,32-34H,1-2,6-7,13-18H2.

What are the key properties of N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide?

N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide has a molecular weight of 635.20 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-1-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]propyl]benzenesulfonamide is sourced from PubChem (CID 139692367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).